BDBM50336512 (R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(2-methoxypyrimidin-5-yl)phthalazin-2(1H)-yl)prop-2-en-1-one::CHEMBL1673173

SMILES: COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

InChI Key: InChIKey=DQACSDIFXYEAFK-DRUWVYPFSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50336512   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Dihydrofolate Reductase (DHFR) (Staphylococcus aureus)	BDBM50336512 ((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...) Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Oklahoma State University Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay				Antimicrob Agents Chemother 54: 3825-33 (2010) Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate Reductase (DHFR) (Staphylococcus aureus)	BDBM50336512 ((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...) Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Oklahoma State University Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay				Antimicrob Agents Chemother 54: 3825-33 (2010) Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604
					More data for this Ligand-Target Pair				3D Structure (docked)
Dihydrofolate Reductase (DHFR) (Staphylococcus aureus)	BDBM50336512 ((R)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-d...) Show SMILES COc1ncc(cn1)[C@@H]1N(N=Cc2ccccc12)C(=O)\C=C\c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC |r,c:11| Show InChI InChI=1S/C29H28N8O4/c1-39-23-12-17(11-20-13-32-28(31)36-27(20)30)10-18(26(23)40-2)8-9-24(38)37-25(21-14-33-29(41-3)34-15-21)22-7-5-4-6-19(22)16-35-37/h4-10,12-16,25H,11H2,1-3H3,(H4,30,31,32,36)/b9-8+/t25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.5	n/a	n/a	n/a	n/a	n/a	n/a
Oklahoma State University Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay				Antimicrob Agents Chemother 54: 3825-33 (2010) Article DOI: 10.1128/AAC.00361-10 BindingDB Entry DOI: 10.7270/Q25M6604
					More data for this Ligand-Target Pair				3D Structure (docked)